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Compound Detail

CHEMBL4793880

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C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1SCCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4793880
Phase Preclinical
Structure Type MOL
InChI Key IAQAOPIEFDZYHP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

528.7
MW (Da)
5.96
ALogP
8
HBA
2
HBD
84.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N6O2S
MW 528.68
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.12

Activity Summary

IC50 3 meas. best 10.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 10.68 10.68 0.0 1
PC-9
CHEMBL614102
 IC50 10.36 10.36 0.0 1
NCI-H292
CHEMBL614733
 IC50 9.17 9.17 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 0.021 nM 10.68 Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M/L8... 33429247
PC-9 IC50 = 0.044 nM 10.36 Antiproliferative activity against human PC-9 cells harboring EGFR L858R mutant ... 33429247
NCI-H292 IC50 = 0.674 nM 9.17 Antiproliferative activity against human NCI-H292 cells harboring wild-type EGFR... 33429247

Literature References

PubMed DOI Target Context # Activities
33429247 10.1016/j.ejmech.2020.113019 PC-9 1
33429247 10.1016/j.ejmech.2020.113019 NCI-H1975 1
33429247 10.1016/j.ejmech.2020.113019 NCI-H292 1
33429247 10.1016/j.ejmech.2020.113019 Unchecked 1

Data from ChEMBL 36 via Core Engine